Summary

IMPPAT Phytochemical identifier: IMPHY016340

Phytochemical name: (2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienal

Synonymous chemical names:
2,6-octadienal,2,6-dimethyl-8-(tetrahydro-2h-2-pyranyloxy)

External chemical identifiers:
CID:5367953, SureChEMBL:SCHEMBL7681236

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Chemical structure information

SMILES:
O=C/C(=C/CC/C(=C/COC1CCCCO1)/C)/C

InChI:
InChI=1S/C15H24O3/c1-13(6-5-7-14(2)12-16)9-11-18-15-8-3-4-10-17-15/h7,9,12,15H,3-6,8,10-11H2,1-2H3/b13-9+,14-7+

InChIKey:
WYXVNCHVXOXVRH-BTLVJFLNSA-N

DeepSMILES:
O=C/C=C/CC/C=C/COCCCCCO6)))))))))/C)))))/C

Functional groups:
C/C=C(/C)C, C/C=C(C)C=O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.011

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Chemical structure download